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N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide
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ChemBase ID:
350072
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Molecular Formular:
C22H26N4O3
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Molecular Mass:
394.46684
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Monoisotopic Mass:
394.20049071
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SMILES and InChIs
SMILES:
c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1
InChI:
InChI=1S/C22H26N4O3/c1-29-19-8-6-16(7-9-19)21(27)24-20-10-13-23-26(20)18-11-14-25(15-12-18)22(28)17-4-2-3-5-17/h4,6-10,13,18H,2-3,5,11-12,14-15H2,1H3,(H,24,27)
InChIKey:
YTTAQYXPMQMGKX-UHFFFAOYSA-N
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Cite this record
CBID:350072 http://www.chembase.cn/molecule-350072.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide
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IUPAC Traditional name
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N-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-methoxybenzamide
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Synonyms
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N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-methoxybenzamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.8144455
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.19756
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LogD (pH = 7.4)
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2.1976311
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Log P
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2.197632
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Molar Refractivity
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123.4108 cm3
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Polarizability
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42.03945 Å3
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.21
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LOG S
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-5.74
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent